2-(morpholin-3-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 337109
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CC2NCCOC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CC1COCCN1
• InChI: InChI=1S/C18H23N5O2/c24-17(11-14-12-25-10-5-19-14)22-6-8-23(9-7-22)18-15-3-1-2-4-16(15)20-13-21-18/h1-4,13-14,19H,5-12H2
• InChIKey: RGYXGJZNSYYHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(morpholin-3-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]ethanone
• Synonyms: 4-[4-(3-morpholinylacetyl)-1-piperazinyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5667968
• LogD (pH = 7.4): 0.21528743
• Log P: 0.7883077
• Molar Refractivity: 95.4423 cm^3
• Polarizability: 37.56815 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -2.39
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3